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Ca2Zr3

Alexandria ALEX

Alex-ID: agm005507726 · Space group: Fdd2 (#43)

Basic Information

Formula
Ca2Zr3
Alex-ID
agm005507726
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
279.55
ų
Cell a
9.5891
Å
Cell b
8.5464
Å
Cell c
6.3337
Å
α angle
78.70
°
β angle
60.93
°
γ angle
40.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zr3
Ca
4.00 · 40.0%
Zr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4150
eV/atom
Formation energy
0.4150
eV/atom
Corrected total energy
-55.1476
eV
Raw total energy
-55.1476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
14.5110
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Zr Ca

Computed at

2023-03-19 17:06:47.849513

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507726).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005507726
data_agm005507726
_cell_length_a     9.58914
_cell_length_b     8.54636
_cell_length_c     6.33370
_cell_angle_alpha  78.70480
_cell_angle_beta   60.92576
_cell_angle_gamma  40.36944
_cell_volume       279.55167
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.37633 0.51733 0.24378 1.00000
  Ca2 Ca 0.86256 0.24378 0.51733 1.00000
  Ca3 Ca 0.73267 0.87367 0.38744 1.00000
  Ca4 Ca 0.00622 0.38744 0.87367 1.00000
  Zr1 Zr 0.33591 0.44766 0.79601 1.00000
  Zr2 Zr 0.42042 0.79601 0.44766 1.00000
  Zr3 Zr 0.80234 0.91409 0.82958 1.00000
  Zr4 Zr 0.45399 0.82958 0.91409 1.00000
  Zr5 Zr 0.00478 0.99522 0.99522 1.00000
  Zr6 Zr 0.25478 0.24522 0.24522 1.00000
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